2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C40H35F3N8O3 — CID 168678536

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)nc(CN2CC=C(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cc2c(C(F)F)[nH]nc12
InChIInChI=1S/C40H35F3N8O3/c1-23-15-28(18-30-37(23)48-49-38(30)39(42)43)45-40(52)26-7-8-34-33(17-26)46-35(51(34)20-29-11-14-53-29)21-50-12-9-25(10-13-50)32-3-2-4-36(47-32)54-22-27-6-5-24(19-44)16-31(27)41/h2-9,15-18,29,39H,10-14,20-22H2,1H3,(H,45,52)(H,48,49)/t29-/m0/s1
InChIKeyVRXUCUUYCMFIAT-LJAQVGFWSA-N
MW732.77 g/mol
LogP7.47
Rot. Bonds11

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678536) has the molecular formula C40H35F3N8O3 and a molecular weight of 732.77 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID168678536
Molecular FormulaC40H35F3N8O3
Molecular Weight732.77 g/mol
Exact Mass732.28
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)nc(CN2CC=C(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cc2c(C(F)F)[nH]nc12
InChIInChI=1S/C40H35F3N8O3/c1-23-15-28(18-30-37(23)48-49-38(30)39(42)43)45-40(52)26-7-8-34-33(17-26)46-35(51(34)20-29-11-14-53-29)21-50-12-9-25(10-13-50)32-3-2-4-36(47-32)54-22-27-6-5-24(19-44)16-31(27)41/h2-9,15-18,29,39H,10-14,20-22H2,1H3,(H,45,52)(H,48,49)/t29-/m0/s1
InChIKeyVRXUCUUYCMFIAT-LJAQVGFWSA-N
XLogP7.47
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.77
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678536) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)nc(CN2CC=C(c4cccc(OCc5ccc(C#N)cc5F)n4)CC2)n3C[C@@H]2CCO2)cc2c(C(F)F)[nH]nc12.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is VRXUCUUYCMFIAT-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H35F3N8O3/c1-23-15-28(18-30-37(23)48-49-38(30)39(42)43)45-40(52)26-7-8-34-33(17-26)46-35(51(34)20-29-11-14-53-29)21-50-12-9-25(10-13-50)32-3-2-4-36(47-32)54-22-27-6-5-24(19-44)16-31(27)41/h2-9,15-18,29,39H,10-14,20-22H2,1H3,(H,45,52)(H,48,49)/t29-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 732.77 g/mol, XLogP of 7.47, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-[3-(difluoromethyl)-7-methyl-2H-indazol-5-yl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).